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NCID-ZINC01716861

MMsINC code: MMs02342448

Type: Neutral
Formula: C₉H₁₉NO

SMILES:

OCC(NC1CCCCC1)C

InChI:

InChI=1/C9H19NO/c1-8(7-11)10-9-5-3-2-4-6-9/h8-11H,2-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4942 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.257 g/mol	logS: -0.95329	SlogP: 1.2895	Reactive groups: 0

Topological Properties
Globularity: 0.154814	Sterimol/B1: 2.23401	Sterimol/B2: 2.39115	Sterimol/B3: 4.40437
Sterimol/B4: 4.80115	Sterimol/L: 11.6157

Surface and Volume Properties
Accessible surface: 380.487	Positive charged surface: 307.799	Negative charged surface: 72.6876	Volume: 178.375
Hydrophobic surface: 301.328	Hydrophilic surface: 79.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02342449
NCID-ZINC01716861